2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione

C18H11ClFN3O2 — CID 134440529

IUPAC2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione
SMILESCn1nc(N2C(=O)c3ccccc3C2=O)c(Cl)c1-c1ccc(F)cc1
InChIInChI=1S/C18H11ClFN3O2/c1-22-15(10-6-8-11(20)9-7-10)14(19)16(21-22)23-17(24)12-4-2-3-5-13(12)18(23)25/h2-9H,1H3
InChIKeyZEDXJZOOXVPGIH-UHFFFAOYSA-N
MW355.76 g/mol
LogP3.68
Rot. Bonds2

About 2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione

2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione (PubChem CID 134440529) has the molecular formula C18H11ClFN3O2 and a molecular weight of 355.76 g/mol. Its IUPAC name is 2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione
PubChem CID134440529
Molecular FormulaC18H11ClFN3O2
Molecular Weight355.76 g/mol
Exact Mass355.05
IUPAC Name2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione
SMILESCn1nc(N2C(=O)c3ccccc3C2=O)c(Cl)c1-c1ccc(F)cc1
InChIInChI=1S/C18H11ClFN3O2/c1-22-15(10-6-8-11(20)9-7-10)14(19)16(21-22)23-17(24)12-4-2-3-5-13(12)18(23)25/h2-9H,1H3
InChIKeyZEDXJZOOXVPGIH-UHFFFAOYSA-N
XLogP3.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-Dimethyl-1H-pyrazol-5-yl)-1H-isoindole-1,3(2H)-dione
CID 2811961
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 176906943
2-[1-Methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]isoindole-1,3-dione
CID 2740985
2-(1-Allyl-5-trifluoromethyl-1H-indazol-3-yl)-isoindole-1,3-dione
CID 58548859
2-{1-[(3-chloro-2-fluorophenyl)methyl]-1H-pyrazol-3-yl}-1H-isoindole-1,3(2H)-dione
CID 66752075
2-(1-{[4-chloro-2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-3-yl)-1H-isoindole-1,3(2H)-dione
CID 66770721
2-[2-[(2-Chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]isoindole-1,3-dione
CID 67281237
2-{1-[(2-fluoro-3-methylphenyl)methyl]-1H-pyrazol-3-yl}-1H-isoindole-1,3(2H)-dione
CID 67281270
2-{1-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl}-1H-isoindole-1,3(2H)-dione
CID 67281501
3-(4-Chloro-1-methylpyrazol-3-yl)-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69429014
2-[1-(2-Chlorophenyl)-3-(trifluoromethyl)-1h-pyrazol-5-yl]-4-iodo-1h-isoindole-1,3(2h)-dione
CID 69881709
2-[1-[(2-Amino-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]isoindole-1,3-dione
CID 89742487

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione (CID 134440529) is 2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione is Cn1nc(N2C(=O)c3ccccc3C2=O)c(Cl)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione?
The InChIKey is ZEDXJZOOXVPGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O2/c1-22-15(10-6-8-11(20)9-7-10)14(19)16(21-22)23-17(24)12-4-2-3-5-13(12)18(23)25/h2-9H,1H3.
What are the key properties of 2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione?
2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione has a molecular weight of 355.76 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 134440529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).